3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole

C52H44N8O2 — CID 44530455

IUPAC3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole
SMILESc1ccc(COc2ccc(Cn3ccc(-c4ccc(-n5ccnc5)cc4)n3)cc2)cc1.c1ccc(COc2ccc(Cn3nccc3-c3ccc(-n4ccnc4)cc3)cc2)cc1
InChIInChI=1S/2C26H22N4O/c1-2-4-22(5-3-1)19-31-25-12-6-21(7-13-25)18-30-16-14-26(28-30)23-8-10-24(11-9-23)29-17-15-27-20-29;1-2-4-22(5-3-1)19-31-25-12-6-21(7-13-25)18-30-26(14-15-28-30)23-8-10-24(11-9-23)29-17-16-27-20-29/h2*1-17,20H,18-19H2
InChIKeyDJUJDBDQETUGRR-UHFFFAOYSA-N
MW812.98 g/mol
LogP10.73
Rot. Bonds14

About 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole

3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole (PubChem CID 44530455) has the molecular formula C52H44N8O2 and a molecular weight of 812.98 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole
PubChem CID44530455
Molecular FormulaC52H44N8O2
Molecular Weight812.98 g/mol
Exact Mass812.36
IUPAC Name3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole
SMILESc1ccc(COc2ccc(Cn3ccc(-c4ccc(-n5ccnc5)cc4)n3)cc2)cc1.c1ccc(COc2ccc(Cn3nccc3-c3ccc(-n4ccnc4)cc3)cc2)cc1
InChIInChI=1S/2C26H22N4O/c1-2-4-22(5-3-1)19-31-25-12-6-21(7-13-25)18-30-16-14-26(28-30)23-8-10-24(11-9-23)29-17-15-27-20-29;1-2-4-22(5-3-1)19-31-25-12-6-21(7-13-25)18-30-26(14-15-28-30)23-8-10-24(11-9-23)29-17-16-27-20-29/h2*1-17,20H,18-19H2
InChIKeyDJUJDBDQETUGRR-UHFFFAOYSA-N
XLogP10.73
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole?
The IUPAC name of 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole (CID 44530455) is 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole?
The canonical SMILES for 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole is c1ccc(COc2ccc(Cn3ccc(-c4ccc(-n5ccnc5)cc4)n3)cc2)cc1.c1ccc(COc2ccc(Cn3nccc3-c3ccc(-n4ccnc4)cc3)cc2)cc1.
What is the InChIKey of 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole?
The InChIKey is DJUJDBDQETUGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N4O/c1-2-4-22(5-3-1)19-31-25-12-6-21(7-13-25)18-30-16-14-26(28-30)23-8-10-24(11-9-23)29-17-15-27-20-29;1-2-4-22(5-3-1)19-31-25-12-6-21(7-13-25)18-30-26(14-15-28-30)23-8-10-24(11-9-23)29-17-16-27-20-29/h2*1-17,20H,18-19H2.
What are the key properties of 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole?
3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole has a molecular weight of 812.98 g/mol, XLogP of 10.73, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole;5-(4-imidazol-1-ylphenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 44530455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).